(2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 638518
• Molecular Formular: C20H19FN6O2
• Molecular Mass: 394.4022632
• Monoisotopic Mass: 394.1553521
• SMILES: N1(C(=O)Cn2nnnc2)[C@H](C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cn1cnnn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C20H19FN6O2/c21-16-4-1-3-15(11-16)14-6-8-17(9-7-14)23-20(29)18-5-2-10-27(18)19(28)12-26-13-22-24-25-26/h1,3-4,6-9,11,13,18H,2,5,10,12H2,(H,23,29)/t18-/m0/s1
• InChIKey: MJHQDOQOSCFLRD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-fluorobiphenyl-4-yl)-1-(1H-tetrazol-1-ylacetyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7910707
• LogD (pH = 7.4): 1.7910702
• Log P: 1.7910708
• Molar Refractivity: 118.2356 cm^3
• Polarizability: 40.178436 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.95
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5